MMsINC Database Search


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MMsINC code: MMs00205615

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H21N3O3S2/c1-16-5-7-18(8-6-16)24(15-21(25)23-17-4-3-13-22-14-17)29(26,27)20-11-9-19(28-2)10-12-20/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.292 kcal/mol

Physical Properties
Molecular Weight: 427.549 g/mol	logS: -5.35591	SlogP: 3.94592	Reactive groups: 0

Topological Properties
Globularity: 0.0861662	Sterimol/B1: 1.969	Sterimol/B2: 3.801	Sterimol/B3: 4.5417
Sterimol/B4: 11.2133	Sterimol/L: 19.5062

Surface and Volume Properties
Accessible surface: 692.907	Positive charged surface: 404.254	Negative charged surface: 288.653	Volume: 389.625
Hydrophobic surface: 555.196	Hydrophilic surface: 137.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.